[(5-bromo-2,3-difluoro-4-hydroxyphenyl)methylideneamino]thiourea

C8H6BrF2N3OS — CID 168536107

IUPAC[(5-bromo-2,3-difluoro-4-hydroxyphenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(Br)c(O)c(F)c1F
InChIInChI=1S/C8H6BrF2N3OS/c9-4-1-3(2-13-14-8(12)16)5(10)6(11)7(4)15/h1-2,15H,(H3,12,14,16)
InChIKeyYRLAIWIRFDRSJD-UHFFFAOYSA-N
MW310.12 g/mol
LogP1.60
Rot. Bonds2

About [(5-bromo-2,3-difluoro-4-hydroxyphenyl)methylideneamino]thiourea

[(5-bromo-2,3-difluoro-4-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 168536107) has the molecular formula C8H6BrF2N3OS and a molecular weight of 310.12 g/mol. Its IUPAC name is [(5-bromo-2,3-difluoro-4-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(5-bromo-2,3-difluoro-4-hydroxyphenyl)methylideneamino]thiourea
PubChem CID168536107
Molecular FormulaC8H6BrF2N3OS
Molecular Weight310.12 g/mol
Exact Mass308.94
IUPAC Name[(5-bromo-2,3-difluoro-4-hydroxyphenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(Br)c(O)c(F)c1F
InChIInChI=1S/C8H6BrF2N3OS/c9-4-1-3(2-13-14-8(12)16)5(10)6(11)7(4)15/h1-2,15H,(H3,12,14,16)
InChIKeyYRLAIWIRFDRSJD-UHFFFAOYSA-N
XLogP1.60
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.12
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(2-bromo-5-hydroxyphenyl)methylideneamino]thiourea
CID 168534135
[(2,3-difluoro-5-methoxy-4-methylphenyl)methylideneamino]thiourea
CID 168536412
[(5-chloro-2-fluorophenyl)methylideneamino]thiourea
CID 168534129
[(5-bromo-2-fluoro-4-methoxyphenyl)methylideneamino]thiourea
CID 168535358
[(Z)-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-2-hydroxy-5-methylphenyl]methylideneamino]thiourea
CID 135851665
[(4-chloro-2,3-difluorophenyl)methylideneamino]thiourea
CID 168534955
[(2-bromo-4-methylphenyl)methylideneamino]thiourea
CID 168534183
[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135851173
[(4-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 168535620
[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135804345
[[2,3-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 168536298
[(E)-(6,8-dibromo-7-hydroxy-4-oxochromen-3-yl)methylideneamino]thiourea
CID 139226565

Frequently Asked Questions

What is the IUPAC name of [(5-bromo-2,3-difluoro-4-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(5-bromo-2,3-difluoro-4-hydroxyphenyl)methylideneamino]thiourea (CID 168536107) is [(5-bromo-2,3-difluoro-4-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(5-bromo-2,3-difluoro-4-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(5-bromo-2,3-difluoro-4-hydroxyphenyl)methylideneamino]thiourea is NC(=S)NN=Cc1cc(Br)c(O)c(F)c1F.
What is the InChIKey of [(5-bromo-2,3-difluoro-4-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is YRLAIWIRFDRSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF2N3OS/c9-4-1-3(2-13-14-8(12)16)5(10)6(11)7(4)15/h1-2,15H,(H3,12,14,16).
What are the key properties of [(5-bromo-2,3-difluoro-4-hydroxyphenyl)methylideneamino]thiourea?
[(5-bromo-2,3-difluoro-4-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 310.12 g/mol, XLogP of 1.60, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-bromo-2,3-difluoro-4-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 168536107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).